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| CAS No.: | 55320-68-8 |
|---|---|
| Name: | HEXANOIC-5,5-D2 ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H10D2O2 |
| Molecular Weight: | 118.144 |
| Synonyms: | HEXANOIC-5,5-D2 ACID |
| Density: | 0.967 g/cm3 |
| Boiling Point: | 204.619 °C at 760 mmHg |
| Flash Point: | 90.311 °C |
| PSA: | 37.30000 |
| LogP: | 1.65130 |
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- Total:3 Page 1 of 1 1
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Specification
The Hexanoic-5,5-d2 acid(9CI) is an organic compound with the formula C6H10D2O2. The systematic name of this chemical is (5,5-2H2)Hexanoic acid. With the CAS registry number 55320-68-8, it is also named as Hexanoic-5,5-d2 Acid.
Physical properties about Hexanoic-5,5-d2 acid(9CI) are: (1)ACD/LogP: 1.72; (2)ACD/LogD (pH 5.5): 0.921; (3)ACD/LogD (pH 7.4): ; (4)ACD/BCF (pH 5.5): 1.904; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 32.803; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 37.3 Å2; (12)Index of Refraction: 1.428; (13)Molar Refractivity: 31.411 cm3; (14)Molar Volume: 122.202 cm3; (15)Polarizability: 12.452×10-24cm3; (16)Surface Tension: 32.895 dyne/cm; (17)Density: 0.967 g/cm3; (18)Flash Point: 90.311 °C; (19)Enthalpy of Vaporization: 46.605 kJ/mol; (20)Boiling Point: 204.619 °C at 760 mmHg; (21)Vapour Pressure: 0.158 mmHg at 25°C.
Preparation of Hexanoic-5,5-d2 acid(9CI): this chemical can be prepared by 1-bromo-4,4-dideuterio-pentane and carbon dioxide. This reaction will need reagent Mg. The yield is about 61%.
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You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])(C)CCCC(=O)O
(2)InChI: InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i2D2
(3)InChIKey: FUZZWVXGSFPDMH-CBTSVUPCEA
(4)Std. InChI: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i2D2
(5)Std. InChIKey: FUZZWVXGSFPDMH-CBTSVUPCSA-N